org.rcsb.cif.schema.mm.RefineLsClass Maven / Gradle / Ivy
package org.rcsb.cif.schema.mm;
import org.rcsb.cif.model.*;
import org.rcsb.cif.schema.*;
import javax.annotation.Generated;
/**
* Data items in the REFINE_LS_CLASS category record details
* about the reflections used for the structure refinement
* for each reflection class separately.
*/
@Generated("org.rcsb.cif.schema.generator.SchemaGenerator")
public class RefineLsClass extends DelegatingCategory {
public RefineLsClass(Category delegate) {
super(delegate);
}
@Override
protected Column createDelegate(String columnName, Column column) {
switch (columnName) {
case "code":
return getCode();
case "d_res_high":
return getDResHigh();
case "d_res_low":
return getDResLow();
case "R_factor_gt":
return getRFactorGt();
case "R_factor_all":
return getRFactorAll();
case "R_Fsqd_factor":
return getRFsqdFactor();
case "R_I_factor":
return getRIFactor();
case "wR_factor_all":
return getWRFactorAll();
default:
return new DelegatingColumn(column);
}
}
/**
* The code identifying a certain reflection class. This code must
* match a _reflns_class.code.
* @return StrColumn
*/
public StrColumn getCode() {
return delegate.getColumn("code", DelegatingStrColumn::new);
}
/**
* For each reflection class, the lowest value in angstroms
* for the interplanar spacings for the reflections used in the
* refinement. This is called the highest resolution.
* @return FloatColumn
*/
public FloatColumn getDResHigh() {
return delegate.getColumn("d_res_high", DelegatingFloatColumn::new);
}
/**
* For each reflection class, the highest value in angstroms
* for the interplanar spacings for the reflections used in the
* refinement. This is called the lowest resolution.
* @return FloatColumn
*/
public FloatColumn getDResLow() {
return delegate.getColumn("d_res_low", DelegatingFloatColumn::new);
}
/**
* For each reflection class, the residual factor for significantly
* intense reflections (see _reflns.threshold_expression) included
* in the refinement.
* The reflections also satisfy the resolution limits established by
* _refine_ls_class.d_res_high and _refine_ls_class.d_res_low.
* This is the conventional R factor. See also the definition of
* _refine_ls_class.wR_factor_all.
*
* sum | F(obs) - F(calc) |
* R = ------------------------
* sum | F(obs) |
*
* F(obs) = the observed structure-factor amplitudes
* F(calc) = the calculated structure-factor amplitudes
*
* and the sum is taken over the reflections of this class.
* @return FloatColumn
*/
public FloatColumn getRFactorGt() {
return delegate.getColumn("R_factor_gt", DelegatingFloatColumn::new);
}
/**
* For each reflection class, the residual factor for all
* reflections satisfying the resolution limits established by
* _refine_ls_class.d_res_high and _refine_ls_class.d_res_low.
* This is the conventional R factor. See also the
* definition of _refine_ls_class.wR_factor_all.
*
* sum | F(obs) - F(calc) |
* R = ------------------------
* sum | F(obs) |
*
* F(obs) = the observed structure-factor amplitudes
* F(calc) = the calculated structure-factor amplitudes
*
* and the sum is taken over the reflections of this class.
* @return FloatColumn
*/
public FloatColumn getRFactorAll() {
return delegate.getColumn("R_factor_all", DelegatingFloatColumn::new);
}
/**
* For each reflection class, the residual factor R(F^2^) calculated
* on the squared amplitudes of the observed and calculated
* structure factors, for the reflections judged significantly
* intense (i.e. satisfying the threshold specified by
* _reflns.threshold_expression) and included in the refinement.
*
* The reflections also satisfy the resolution limits established
* by _refine_ls_class.d_res_high and _refine_ls_class.d_res_low.
*
* sum | F(obs)^2^ - F(calc)^2^ |
* R(Fsqd) = -------------------------------
* sum F(obs)^2^
*
* F(obs)^2^ = squares of the observed structure-factor amplitudes
* F(calc)^2^ = squares of the calculated structure-factor
* amplitudes
*
* and the sum is taken over the reflections of this class.
* @return FloatColumn
*/
public FloatColumn getRFsqdFactor() {
return delegate.getColumn("R_Fsqd_factor", DelegatingFloatColumn::new);
}
/**
* For each reflection class, the residual factor R(I) for the
* reflections judged significantly intense (i.e. satisfying the
* threshold specified by _reflns.threshold_expression) and
* included in the refinement.
*
* This is most often calculated in Rietveld refinements
* against powder data, where it is referred to as R~B~ or R~Bragg~
*
* sum | I(obs) - I(calc) |
* R(I) = ------------------------
* sum | I(obs) |
*
* I(obs) = the net observed intensities
* I(calc) = the net calculated intensities
*
* and the sum is taken over the reflections of this class.
* @return FloatColumn
*/
public FloatColumn getRIFactor() {
return delegate.getColumn("R_I_factor", DelegatingFloatColumn::new);
}
/**
* For each reflection class, the weighted residual factor for all
* reflections included in the refinement. The reflections also
* satisfy the resolution limits established by
* _refine_ls_class.d_res_high and _refine_ls_class.d_res_low.
* See also the _refine_ls_class.R_factor_ definitions.
*
* ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^
* wR = ( ------------------------------ )
* ( sum w Y(obs)^2^ )
*
* Y(obs) = the observed amplitude specified by
* _refine.ls_structure_factor_coef
* Y(calc) = the calculated amplitude specified by
* _refine.ls_structure_factor_coef
* w = the least-squares weight
*
* and the sum is taken over the reflections of this class.
* @return FloatColumn
*/
public FloatColumn getWRFactorAll() {
return delegate.getColumn("wR_factor_all", DelegatingFloatColumn::new);
}
}